Experiment: 2AHI

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.3	293	Ammonium Chloride, PEG 3350, pH 6.3, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.4	47.7

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 54.552	α = 83.08
b = 58.19	β = 87.94
c = 77.545	γ = 73.56

Symmetry
Space Group	P 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	RIGAKU RAXIS IV++	Osmic Inc. MSC - Blue Confocal Mirrors	2004-10-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RUH3R	1.5418

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	1.85	40	93.9	0.045	28.7	3.9	73053	73053			34.2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.85	1.88	82.6	82.6	0.35	3.5	3.6	3266

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	ISOMORPHOUS REPLACEMENT	THROUGHOUT	PDB ENTRY 2AC0	1.85	38.49	73053	71744	3618	98.21	0.166	0.166	0.162	0.225	RANDOM	39.023

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
-0.79	-0.19	0.47	-0.46	0.49	1.2

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.72
r_dihedral_angle_4_deg	17.561
r_dihedral_angle_3_deg	13.416
r_dihedral_angle_1_deg	6.78
r_scangle_it	6.424
r_scbond_it	4.671
r_mcangle_it	3.448
r_mcbond_it	2.462
r_angle_refined_deg	1.666
r_nbtor_refined	0.308

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.72
r_dihedral_angle_4_deg	17.561
r_dihedral_angle_3_deg	13.416
r_dihedral_angle_1_deg	6.78
r_scangle_it	6.424
r_scbond_it	4.671
r_mcangle_it	3.448
r_mcbond_it	2.462
r_angle_refined_deg	1.666
r_nbtor_refined	0.308
r_symmetry_hbond_refined	0.229
r_symmetry_vdw_refined	0.213
r_nbd_refined	0.201
r_xyhbond_nbd_refined	0.185
r_chiral_restr	0.109
r_metal_ion_refined	0.049
r_bond_refined_d	0.016
r_gen_planes_refined	0.008

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	6144
Nucleic Acid Atoms	912
Solvent Atoms	998
Heterogen Atoms	4

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
CNS	phasing

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.